General Information of the Compound
| Compound ID |
CP0899195
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| Compound Name |
18-[[4-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-21-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-42-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-24-(4-aminobutyl)-33,36,39-tris(2-carboxyethyl)-27,30-dimethyl-4,12,16,23,26,29,32,35,38,41,47,48,49-tridecaoxo-19,44-dithia-1,5,11,15,22,25,28,31,34,37,40-undecazatricyclo[43.2.1.115,18]nonatetracontane-10-carbonyl]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C263H389N55O81S2
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| Molecular Weight |
5681.443
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C263H389N55O81S2/c1-18-148(9)221(254(384)294-173(65-47-51-99-265)232(362)279-136-203(330)286-172(64-46-50-98-264)231(361)276-106-111-396-113-116-398-140-207(334)274-105-110-395-114-117-399-141-208(335)289-185(122-157-70-76-163(322)77-71-157)234(364)281-137-204(331)288-189(125-160-133-277-169-62-44-42-60-166(160)169)243(373)298-183(118-145(3)4)241(371)303-192(129-218(352)353)246(376)297-182(226(269)356)120-155-56-36-34-37-57-155)312-247(377)184(119-146(5)6)299-244(374)190(126-161-134-278-170-63-45-43-61-167(161)170)302-240(370)179(87-94-216(348)349)295-255(385)222(149(10)19-2)313-248(378)187(121-156-58-38-35-39-59-156)301-252(382)195-143-401-197-132-210(337)318(260(197)390)108-97-202(329)285-171(230(360)275-103-54-33-32-53-101-272-206(333)139-397-115-112-394-109-104-273-199(326)89-82-181(261(391)392)287-201(328)68-40-30-28-26-24-22-20-21-23-25-27-29-31-41-69-211(338)339)67-49-55-102-271-200(327)96-107-317-209(336)131-196(259(317)389)400-142-194(251(381)293-178(86-93-215(346)347)238(368)292-177(85-92-214(344)345)237(367)291-176(84-91-213(342)343)235(365)284-150(11)227(357)283-151(12)228(358)290-174(236(366)307-195)66-48-52-100-266)308-242(372)186(123-158-72-78-164(323)79-73-158)300-239(369)180(88-95-217(350)351)296-257(387)225(154(15)321)315-253(383)220(147(7)8)311-250(380)193(130-219(354)355)304-245(375)191(128-198(268)325)306-258(388)224(153(14)320)314-249(379)188(124-159-74-80-165(324)81-75-159)305-256(386)223(152(13)319)310-205(332)138-280-233(363)175(83-90-212(340)341)309-262(393)263(16,17)316-229(359)168(267)127-162-135-270-144-282-162/h34-39,42-45,56-63,70-81,133-135,144-154,168,171-197,220-225,277-278,319-324H,18-33,40-41,46-55,64-69,82-132,136-143,264-267H2,1-17H3,(H2,268,325)(H2,269,356)(H,270,282)(H,271,327)(H,272,333)(H,273,326)(H,274,334)(H,275,360)(H,276,361)(H,279,362)(H,280,363)(H,281,364)(H,283,357)(H,284,365)(H,285,329)(H,286,330)(H,287,328)(H,288,331)(H,289,335)(H,290,358)(H,291,367)(H,292,368)(H,293,381)(H,294,384)(H,295,385)(H,296,387)(H,297,376)(H,298,373)(H,299,374)(H,300,369)(H,301,382)(H,302,370)(H,303,371)(H,304,375)(H,305,386)(H,306,388)(H,307,366)(H,308,372)(H,309,393)(H,310,332)(H,311,380)(H,312,377)(H,313,378)(H,314,379)(H,315,383)(H,316,359)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,391,392)/t148-,149-,150-,151-,152+,153+,154+,168-,171?,172-,173-,174-,175-,176-,177-,178-,179-,180-,181?,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196?,197?,220-,221-,222-,223-,224-,225-/m0/s1
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| InChIKey |
GXIDTUABXBJOCR-OQAOKTIYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00958, Cholecystokinin receptor type A
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor